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NCID-ZINC01602300

 MMsINC code: MMs02255171
Type: Ionized
Formula: C12H19ClNO+
SMILES:   Clc1ccccc1C(O)C([NH2+]C(C)C)C
InChI:   InChI=1/C12H18ClNO/c1-8(2)14-9(3)12(15)10-6-4-5-7-11(10)13/h4-9,12,14-15H,1-3H3/p+1/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.743 g/mol  logS: -2.61437  SlogP: 1.8292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240489  Sterimol/B1: 2.32203  Sterimol/B2: 3.47935  Sterimol/B3: 4.25826
  Sterimol/B4: 6.52425  Sterimol/L: 11.8044 
 
 Surface and Volume Properties
  Accessible surface: 451.483  Positive charged surface: 275.13  Negative charged surface: 176.353  Volume: 234.625
  Hydrophobic surface: 360.721  Hydrophilic surface: 90.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02255170
NCID-ZINC01602300